1-(2-Hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
| Internal ID | d4d158bf-3604-4630-b785-8d9e26208fd1 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones |
| IUPAC Name | 1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one |
| SMILES (Canonical) | COC1=C(C(=C(C=C1)C(=O)C=CC2=CC=CC=C2)O)OC |
| SMILES (Isomeric) | COC1=C(C(=C(C=C1)C(=O)C=CC2=CC=CC=C2)O)OC |
| InChI | InChI=1S/C17H16O4/c1-20-15-11-9-13(16(19)17(15)21-2)14(18)10-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3 |
| InChI Key | DQPDCCTVAXUNSG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H16O4 |
| Molecular Weight | 284.31 g/mol |
| Exact Mass | 284.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 2-Propen-1-one, 1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenyl-, (2E)- |
| 7478-65-1 |
| DTXSID801345738 |
| 1-(2-Hydroxy-3,4-dimethoxyphenyl)-3-phenyl-2-propen-1-one; |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.8890 | 88.90% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8398 | 83.98% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9240 | 92.40% |
| OATP1B3 inhibitior | + | 0.9851 | 98.51% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5964 | 59.64% |
| P-glycoprotein inhibitior | + | 0.6664 | 66.64% |
| P-glycoprotein substrate | - | 0.9272 | 92.72% |
| CYP3A4 substrate | - | 0.5831 | 58.31% |
| CYP2C9 substrate | - | 0.8053 | 80.53% |
| CYP2D6 substrate | - | 0.8356 | 83.56% |
| CYP3A4 inhibition | - | 0.5160 | 51.60% |
| CYP2C9 inhibition | - | 0.9268 | 92.68% |
| CYP2C19 inhibition | + | 0.7702 | 77.02% |
| CYP2D6 inhibition | - | 0.8904 | 89.04% |
| CYP1A2 inhibition | + | 0.8205 | 82.05% |
| CYP2C8 inhibition | + | 0.8283 | 82.83% |
| CYP inhibitory promiscuity | + | 0.6848 | 68.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7825 | 78.25% |
| Carcinogenicity (trinary) | Non-required | 0.6309 | 63.09% |
| Eye corrosion | - | 0.9405 | 94.05% |
| Eye irritation | + | 0.9136 | 91.36% |
| Skin irritation | - | 0.5911 | 59.11% |
| Skin corrosion | - | 0.9779 | 97.79% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5311 | 53.11% |
| Micronuclear | + | 0.6333 | 63.33% |
| Hepatotoxicity | - | 0.5217 | 52.17% |
| skin sensitisation | - | 0.7886 | 78.86% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7278 | 72.78% |
| Acute Oral Toxicity (c) | III | 0.6477 | 64.77% |
| Estrogen receptor binding | + | 0.8977 | 89.77% |
| Androgen receptor binding | + | 0.8558 | 85.58% |
| Thyroid receptor binding | + | 0.6517 | 65.17% |
| Glucocorticoid receptor binding | + | 0.5684 | 56.84% |
| Aromatase binding | + | 0.7099 | 70.99% |
| PPAR gamma | + | 0.6764 | 67.64% |
| Honey bee toxicity | - | 0.9354 | 93.54% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| Fish aquatic toxicity | + | 0.9843 | 98.43% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.70% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.13% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.14% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.15% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.00% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.52% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.04% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.29% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.50% | 99.17% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 82.99% | 98.21% |
| CHEMBL3194 | P02766 | Transthyretin | 81.94% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.91% | 98.95% |
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compound!
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